[1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid

C16H26FIN3O8P — CID 118311410

IUPAC[1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
SMILESCCCC(F)(OP(=O)(O)[C@@](C)(O)CC)[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H26FIN3O8P/c1-4-6-16(17,29-30(26,27)15(3,25)5-2)11-9(22)10(23)13(28-11)21-7-8(18)12(19)20-14(21)24/h7,9-11,13,22-23,25H,4-6H2,1-3H3,(H,26,27)(H2,19,20,24)/t9-,10+,11-,13+,15+,16?/m0/s1
InChIKeyHXSBXPFFUWVHGN-MSTADSHMSA-N
MW565.27 g/mol
LogP0.84
Rot. Bonds8

About [1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid

[1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid (PubChem CID 118311410) has the molecular formula C16H26FIN3O8P and a molecular weight of 565.27 g/mol. Its IUPAC name is [1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid.

Molecular Properties

Compound Name[1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
PubChem CID118311410
Molecular FormulaC16H26FIN3O8P
Molecular Weight565.27 g/mol
Exact Mass565.05
IUPAC Name[1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
SMILESCCCC(F)(OP(=O)(O)[C@@](C)(O)CC)[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H26FIN3O8P/c1-4-6-16(17,29-30(26,27)15(3,25)5-2)11-9(22)10(23)13(28-11)21-7-8(18)12(19)20-14(21)24/h7,9-11,13,22-23,25H,4-6H2,1-3H3,(H,26,27)(H2,19,20,24)/t9-,10+,11-,13+,15+,16?/m0/s1
InChIKeyHXSBXPFFUWVHGN-MSTADSHMSA-N
XLogP0.84
TPSA177.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.27
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid?
The IUPAC name of [1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid (CID 118311410) is [1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid.
What is the SMILES notation for [1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid?
The canonical SMILES for [1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid is CCCC(F)(OP(=O)(O)[C@@](C)(O)CC)[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid?
The InChIKey is HXSBXPFFUWVHGN-MSTADSHMSA-N. The full InChI is InChI=1S/C16H26FIN3O8P/c1-4-6-16(17,29-30(26,27)15(3,25)5-2)11-9(22)10(23)13(28-11)21-7-8(18)12(19)20-14(21)24/h7,9-11,13,22-23,25H,4-6H2,1-3H3,(H,26,27)(H2,19,20,24)/t9-,10+,11-,13+,15+,16?/m0/s1.
What are the key properties of [1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid?
[1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid has a molecular weight of 565.27 g/mol, XLogP of 0.84, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-fluorobutoxy]-[(2R)-2-hydroxybutan-2-yl]phosphinic acid is sourced from PubChem (CID 118311410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).